2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H30BFO6S — CID 150114811

IUPAC2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2F)OC1(C)C
InChIInChI=1S/C21H30BFO6S/c1-19(2)20(3,4)29-22(28-19)17-6-5-16(13-18(17)23)30(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h5-6,13,15H,7-12,14H2,1-4H3
InChIKeyDXZXPHVIHOBUAA-UHFFFAOYSA-N
MW440.34 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 150114811) has the molecular formula C21H30BFO6S and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID150114811
Molecular FormulaC21H30BFO6S
Molecular Weight440.34 g/mol
Exact Mass440.18
IUPAC Name2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2F)OC1(C)C
InChIInChI=1S/C21H30BFO6S/c1-19(2)20(3,4)29-22(28-19)17-6-5-16(13-18(17)23)30(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h5-6,13,15H,7-12,14H2,1-4H3
InChIKeyDXZXPHVIHOBUAA-UHFFFAOYSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 150114811) is 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2F)OC1(C)C.
What is the InChIKey of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DXZXPHVIHOBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BFO6S/c1-19(2)20(3,4)29-22(28-19)17-6-5-16(13-18(17)23)30(24,25)14-15-7-9-21(10-8-15)26-11-12-27-21/h5-6,13,15H,7-12,14H2,1-4H3.
What are the key properties of 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 440.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 150114811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).